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Transition structures (TSs) of the reactions of dioxirane and dimethyldioxirane with ethylene, propene, cis-2-butene and trans-2-butene were located with the B3LYP/6-31G* method. The TSs of the reactions of ethylene and cis-2-butene exhibit a sym. spiro butterfly structure with synchronous formation of the two new C-O bonds and with substantial alignment of π bond axis with the breaking O-O bond.

DFT computational study of the epoxidation of olefins with dioxiranes

FRECCERO, MAURO;GANDOLFI, REMO;
1998-01-01

Abstract

Transition structures (TSs) of the reactions of dioxirane and dimethyldioxirane with ethylene, propene, cis-2-butene and trans-2-butene were located with the B3LYP/6-31G* method. The TSs of the reactions of ethylene and cis-2-butene exhibit a sym. spiro butterfly structure with synchronous formation of the two new C-O bonds and with substantial alignment of π bond axis with the breaking O-O bond.
1998
The Organic Chemistry/Polymer Science category includes resources concerned with the related fields of organic chemistry and polymer science. The organic chemistry resources deal with compounds of carbon with the exception of certain simple ones, such as the carbon oxides, carbonates, cyanides and cyanates (see Inorganic & Nuclear Chemistry). This category includes research on synthetic and natural organic compounds that may include other elements, such as hydrogen and oxygen, but also nitrogen, halogens, sulphur and phosphorous. Resources concerned with hydrocarbons, organic compounds containing only the elements carbon and hydrogen, are also included in this category. Examples are the alkanes, alkenes, alkynes and aromatics, such as benzene and naphthalene. Polymer science includes all resources dealing with the study, production and technology of polymers, which are compounds composed of very large molecules made up of repeating molecular units (monomers). Polymers may be natural substances, such as polysaccharides or proteins, or synthetic materials, such as nylon or polyethylene.
TETRAHEDRON
sì
WOS:000073579100029
Sì, ma tipo non specificato
Inglese
Internazionale
STAMPA
54
6123
6134
Epoxidation; Olefins; Dioxiranes
4
info:eu-repo/semantics/article
262
Freccero, Mauro; Gandolfi, Remo; Sarzi Amade, Mirko; Rastelli, Augusto
1 Contributo su Rivista::1.1 Articolo in rivista
none
1.1 Articolo in rivista
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11571/439664
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